2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H25FN2O2 — CID 163401965

IUPAC2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC=C(N)[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C23H25FN2O2/c1-15(25)21-11-10-19(28-21)14-22(27)26-13-12-16-4-2-3-5-20(16)23(26)17-6-8-18(24)9-7-17/h2-9,19,21,23H,1,10-14,25H2/t19-,21+,23-/m0/s1
InChIKeyPSIQNUUNKOGQJB-WPYKKVEZSA-N
MW380.46 g/mol
LogP3.71
Rot. Bonds4

About 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 163401965) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID163401965
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC=C(N)[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C23H25FN2O2/c1-15(25)21-11-10-19(28-21)14-22(27)26-13-12-16-4-2-3-5-20(16)23(26)17-6-8-18(24)9-7-17/h2-9,19,21,23H,1,10-14,25H2/t19-,21+,23-/m0/s1
InChIKeyPSIQNUUNKOGQJB-WPYKKVEZSA-N
XLogP3.71
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,5R)-5-(1-aminoethenyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111330
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451487
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
[(2S,5S)-2-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175749309
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]ethanone
CID 155397446

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 163401965) is 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C=C(N)[C@H]1CC[C@@H](CC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)O1.
What is the InChIKey of 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PSIQNUUNKOGQJB-WPYKKVEZSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-15(25)21-11-10-19(28-21)14-22(27)26-13-12-16-4-2-3-5-20(16)23(26)17-6-8-18(24)9-7-17/h2-9,19,21,23H,1,10-14,25H2/t19-,21+,23-/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 380.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 163401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).